(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

C25H32N2O6 — CID 12011940

IUPAC(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCOc1ccc(CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cc1
InChIInChI=1S/C25H32N2O6/c1-3-33-20-13-11-18(12-14-20)10-7-15-26-21(17-23(28)29)24(30)27-22(25(31)32-2)16-19-8-5-4-6-9-19/h4-6,8-9,11-14,21-22,26H,3,7,10,15-17H2,1-2H3,(H,27,30)(H,28,29)/t21-,22-/m0/s1
InChIKeyGYPCPRKHKMEACJ-VXKWHMMOSA-N
MW456.54 g/mol
LogP2.35
Rot. Bonds14

About (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 12011940) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID12011940
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
SMILESCCOc1ccc(CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cc1
InChIInChI=1S/C25H32N2O6/c1-3-33-20-13-11-18(12-14-20)10-7-15-26-21(17-23(28)29)24(30)27-22(25(31)32-2)16-19-8-5-4-6-9-19/h4-6,8-9,11-14,21-22,26H,3,7,10,15-17H2,1-2H3,(H,27,30)(H,28,29)/t21-,22-/m0/s1
InChIKeyGYPCPRKHKMEACJ-VXKWHMMOSA-N
XLogP2.35
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[3-(4-hydroxy-3-methylphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 20576122
(3S)-3-[3-(4-hydroxy-3-methoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 11213284
methyl 2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-phenylpropanoate
CID 110493570
(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[2-[(1-methoxy-1-oxopropan-2-yl)amino]phenyl]-4-oxobutanoic acid
CID 70039973
(3S)-3-(3-cyclohexylpropylamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 101199390
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-3-[3-(4-methoxyphenyl)butylamino]-4-oxobutanoic acid
CID 69258063
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;(4-ethoxyphenyl)urea
CID 70541154
3-(butoxycarbonylamino)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
CID 141381989
methyl 3-hydroxy-2-(3-phenylpropylamino)propanoate
CID 15193085
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-4-phenylbutanamide
CID 71185839
methyl 2-(3-phenylpropylamino)hexanoate
CID 113341951

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid (CID 12011940) is (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is CCOc1ccc(CCCN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)cc1.
What is the InChIKey of (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is GYPCPRKHKMEACJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-3-33-20-13-11-18(12-14-20)10-7-15-26-21(17-23(28)29)24(30)27-22(25(31)32-2)16-19-8-5-4-6-9-19/h4-6,8-9,11-14,21-22,26H,3,7,10,15-17H2,1-2H3,(H,27,30)(H,28,29)/t21-,22-/m0/s1.
What are the key properties of (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 456.54 g/mol, XLogP of 2.35, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(4-ethoxyphenyl)propylamino]-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 12011940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).